N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid

C88H103Cl2F6N19O18 — CID 161434499

IUPACN-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESC.C.C.C.CC(=O)Nc1cc(Cl)ncn1.CC(=O)Nc1cc(Oc2ccc(N)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)ncn1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1ccc(O)cc1.Nc1cc(Cl)ncn1.O=C(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O3.C17H20N4O4.C12H12N4O2.C11H15NO3.C9H7F3O2.C6H6ClN3O.C4H4ClN3.C4H6O3.4CH4/c1-13(29)27-18-11-20(26-12-25-18)31-17-7-5-16(6-8-17)28-19(30)10-14-3-2-4-15(9-14)21(22,23)24;1-11(22)20-14-9-15(19-10-18-14)24-13-7-5-12(6-8-13)21-16(23)25-17(2,3)4;1-8(17)16-11-6-12(15-7-14-11)18-10-4-2-9(13)3-5-10;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;10-9(11,12)7-3-1-2-6(4-7)5-8(13)14;1-4(11)10-6-2-5(7)8-3-9-6;5-3-1-4(6)8-2-7-3;1-3(5)7-4(2)6;;;;/h2-9,11-12H,10H2,1H3,(H,28,30)(H,25,26,27,29);5-10H,1-4H3,(H,21,23)(H,18,19,20,22);2-7H,13H2,1H3,(H,14,15,16,17);4-7,13H,1-3H3,(H,12,14);1-4H,5H2,(H,13,14);2-3H,1H3,(H,8,9,10,11);1-2H,(H2,6,7,8);1-2H3;4*1H4
InChIKeyVYLRDHVLPIMWFO-UHFFFAOYSA-N
MW1899.80 g/mol
LogP19.32
Rot. Bonds17

About N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid

N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 161434499) has the molecular formula C88H103Cl2F6N19O18 and a molecular weight of 1899.80 g/mol. Its IUPAC name is N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound NameN-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID161434499
Molecular FormulaC88H103Cl2F6N19O18
Molecular Weight1899.80 g/mol
Exact Mass1897.70
IUPAC NameN-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESC.C.C.C.CC(=O)Nc1cc(Cl)ncn1.CC(=O)Nc1cc(Oc2ccc(N)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)ncn1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1ccc(O)cc1.Nc1cc(Cl)ncn1.O=C(O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O3.C17H20N4O4.C12H12N4O2.C11H15NO3.C9H7F3O2.C6H6ClN3O.C4H4ClN3.C4H6O3.4CH4/c1-13(29)27-18-11-20(26-12-25-18)31-17-7-5-16(6-8-17)28-19(30)10-14-3-2-4-15(9-14)21(22,23)24;1-11(22)20-14-9-15(19-10-18-14)24-13-7-5-12(6-8-13)21-16(23)25-17(2,3)4;1-8(17)16-11-6-12(15-7-14-11)18-10-4-2-9(13)3-5-10;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;10-9(11,12)7-3-1-2-6(4-7)5-8(13)14;1-4(11)10-6-2-5(7)8-3-9-6;5-3-1-4(6)8-2-7-3;1-3(5)7-4(2)6;;;;/h2-9,11-12H,10H2,1H3,(H,28,30)(H,25,26,27,29);5-10H,1-4H3,(H,21,23)(H,18,19,20,22);2-7H,13H2,1H3,(H,14,15,16,17);4-7,13H,1-3H3,(H,12,14);1-4H,5H2,(H,13,14);2-3H,1H3,(H,8,9,10,11);1-2H,(H2,6,7,8);1-2H3;4*1H4
InChIKeyVYLRDHVLPIMWFO-UHFFFAOYSA-N
XLogP19.32
TPSA531.69 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001899.80
LogP ≤ 519.32
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid (CID 161434499) is N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid is C.C.C.C.CC(=O)Nc1cc(Cl)ncn1.CC(=O)Nc1cc(Oc2ccc(N)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2)ncn1.CC(=O)Nc1cc(Oc2ccc(NC(=O)OC(C)(C)C)cc2)ncn1.CC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1ccc(O)cc1.Nc1cc(Cl)ncn1.O=C(O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is VYLRDHVLPIMWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3.C17H20N4O4.C12H12N4O2.C11H15NO3.C9H7F3O2.C6H6ClN3O.C4H4ClN3.C4H6O3.4CH4/c1-13(29)27-18-11-20(26-12-25-18)31-17-7-5-16(6-8-17)28-19(30)10-14-3-2-4-15(9-14)21(22,23)24;1-11(22)20-14-9-15(19-10-18-14)24-13-7-5-12(6-8-13)21-16(23)25-17(2,3)4;1-8(17)16-11-6-12(15-7-14-11)18-10-4-2-9(13)3-5-10;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;10-9(11,12)7-3-1-2-6(4-7)5-8(13)14;1-4(11)10-6-2-5(7)8-3-9-6;5-3-1-4(6)8-2-7-3;1-3(5)7-4(2)6;;;;/h2-9,11-12H,10H2,1H3,(H,28,30)(H,25,26,27,29);5-10H,1-4H3,(H,21,23)(H,18,19,20,22);2-7H,13H2,1H3,(H,14,15,16,17);4-7,13H,1-3H3,(H,12,14);1-4H,5H2,(H,13,14);2-3H,1H3,(H,8,9,10,11);1-2H,(H2,6,7,8);1-2H3;4*1H4.
What are the key properties of N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid?
N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 1899.80 g/mol, XLogP of 19.32, 17 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide;acetyl acetate;N-[6-(4-aminophenoxy)pyrimidin-4-yl]acetamide;tert-butyl N-[4-(6-acetamidopyrimidin-4-yl)oxyphenyl]carbamate;tert-butyl N-(4-hydroxyphenyl)carbamate;6-chloropyrimidin-4-amine;N-(6-chloropyrimidin-4-yl)acetamide;methane;2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 161434499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).